Crystallography Open Database

Information card for entry 1529504

Preview

Coordinates	1529504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 Br2 N3 O2 S2
Calculated formula	C30 H21 Br2 N3 O2 S2
SMILES	Brc1sc(c2nnc(c3c2c2ccc4C(=O)N(C(=O)c5ccc3c2c45)CCCCCC)c2sc(Br)cc2)cc1
Title of publication	Ultrahigh electron-deficient pyrrolo-acenaphtho-pyridazine-dione based donor‒acceptor conjugated polymers for electrochromic applications
Authors of publication	Cho, Ching Mui; Ye, Qun; Neo, Wei Teng; Lin, Tingting; Lu, Xuehong; Xu, Jianwei
Journal of publication	Polym. Chem.
Year of publication	2015
Journal volume	6
Journal issue	43
Pages of publication	7570
a	8.2952 ± 0.0004 Å
b	20.7323 ± 0.0009 Å
c	22.0577 ± 0.001 Å
α	90°
β	100.587 ± 0.002°
γ	90°
Cell volume	3728.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2322
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171375 (current)	2015-12-09	cif/ Updating files of 1529504, 1529505 Original log message: Adding full bibliography for 1529504--1529505.cif.	1529504.cif
153912	2015-09-03	cif/ Adding structures of 1529504, 1529505 via cif-deposit CGI script.	1529504.cif